1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone

C15H20ClNO — CID 63397980

IUPAC1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCC(CCl)CC2)cc1
InChIInChI=1S/C15H20ClNO/c1-12-2-4-13(5-3-12)10-15(18)17-8-6-14(11-16)7-9-17/h2-5,14H,6-11H2,1H3
InChIKeyBXUBUKICZZBDKO-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.01
Rot. Bonds3

About 1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone

1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 63397980) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID63397980
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCC(CCl)CC2)cc1
InChIInChI=1S/C15H20ClNO/c1-12-2-4-13(5-3-12)10-15(18)17-8-6-14(11-16)7-9-17/h2-5,14H,6-11H2,1H3
InChIKeyBXUBUKICZZBDKO-UHFFFAOYSA-N
XLogP3.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]ethanone
CID 119698261
2-cyano-N-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108922213
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 55187813
1-[4-(chloromethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 63397989
2-[4-(aminomethyl)phenyl]-1-(4-ethylpiperidin-1-yl)ethanone
CID 63591376
1-[4-(aminooxymethyl)piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 39382607
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63395233
2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone
CID 119314457
N,N-dimethyl-4-[2-(4-methylphenyl)acetyl]piperazine-1-carboxamide
CID 110365768
1-[3-(fluoromethyl)azetidin-1-yl]-2-(4-methylphenyl)ethanone
CID 121189085
1-[(3R)-3-hydroxypiperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 93040634
1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 54878914

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone (CID 63397980) is 1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CCC(CCl)CC2)cc1.
What is the InChIKey of 1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is BXUBUKICZZBDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-12-2-4-13(5-3-12)10-15(18)17-8-6-14(11-16)7-9-17/h2-5,14H,6-11H2,1H3.
What are the key properties of 1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 265.78 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 63397980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).